YKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.38Å | 1.37Å | |
| C4 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.37Å | |
| N3 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C5 | doub | 1.46Å | 1.43Å | Aromatic |
| C12 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| N4 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C12 | sing | 1.42Å | 1.38Å | Aromatic |
| N6 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | N1 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N | C17 | sing | 1.47Å | 1.47Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 114.4° | 109.5° |
| C | C1 | H3 | 108.2° | 109.4° |
| C | C1 | H4 | 108.2° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | N | C2 | 110.7° | 111.0° |
| C1 | N | C17 | 110.9° | 111.0° |
| N | C1 | H3 | 108.2° | 109.5° |
| N | C1 | H4 | 108.2° | 109.5° |
| N | C2 | C3 | 110.7° | 109.4° |
| C2 | N | C17 | 108.6° | 110.9° |
| N | C2 | H5 | 109.1° | 109.5° |
| N | C2 | H6 | 109.1° | 109.5° |
| C2 | C3 | N1 | 111.1° | 109.4° |
| C3 | C2 | H5 | 109.2° | 109.5° |
| C3 | C2 | H6 | 109.2° | 109.5° |
| C2 | C3 | H8 | 109.1° | 109.5° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C3 | N1 | C4 | 123.5° | 111.0° |
| C3 | N1 | C16 | 111.2° | 110.9° |
| N1 | C3 | H8 | 109.1° | 109.5° |
| N1 | C3 | H7 | 109.1° | 109.5° |
| N1 | C4 | N2 | 117.4° | 118.2° |
| N1 | C4 | N6 | 116.4° | 118.2° |
| C4 | N1 | C16 | 123.2° | 111.0° |
| C4 | N2 | C5 | 117.5° | 121.2° |
| N2 | C4 | N6 | 126.3° | 123.5° |
| N2 | C5 | N3 | 119.3° | 121.2° |
| N2 | C5 | C12 | 120.4° | 117.7° |
| C5 | N3 | C6 | 132.2° | 120.0° |
| N3 | C5 | C12 | 120.2° | 121.1° |
| C5 | N3 | H9 | 113.9° | 120.0° |
| N3 | C6 | C7 | 121.9° | 120.1° |
| N3 | C6 | C11 | 119.0° | 120.1° |
| C6 | N3 | H9 | 113.9° | 120.1° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C7 | C6 | C11 | 119.1° | 119.8° |
| C6 | C7 | H10 | 119.7° | 120.0° |
| C7 | C8 | C9 | 119.2° | 120.1° |
| C8 | C7 | H10 | 119.7° | 120.0° |
| C7 | C8 | H11 | 120.4° | 119.9° |
| C8 | C9 | CL | 119.3° | 120.0° |
| C8 | C9 | C10 | 121.3° | 120.1° |
| C9 | C8 | H11 | 120.4° | 120.0° |
| CL | C9 | C10 | 119.4° | 119.9° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C9 | C10 | H12 | 120.4° | 120.0° |
| C10 | C11 | C6 | 120.5° | 120.0° |
| C10 | C11 | H13 | 119.7° | 120.0° |
| C11 | C10 | H12 | 120.3° | 120.0° |
| C6 | C11 | H13 | 119.8° | 120.0° |
| C5 | C12 | N4 | 121.6° | 122.1° |
| C5 | C12 | C15 | 117.2° | 117.8° |
| C12 | N4 | C13 | 116.4° | 119.5° |
| N4 | C12 | C15 | 121.2° | 120.1° |
| N4 | C13 | C14 | 122.3° | 120.6° |
| N4 | C13 | H14 | 118.8° | 119.6° |
| C13 | C14 | N5 | 122.5° | 120.8° |
| C13 | C14 | H15 | 118.7° | 119.6° |
| C14 | C13 | H14 | 118.8° | 119.7° |
| C14 | N5 | C15 | 116.1° | 119.6° |
| N5 | C14 | H15 | 118.8° | 119.7° |
| N5 | C15 | C12 | 121.4° | 119.4° |
| N5 | C15 | N6 | 116.2° | 122.0° |
| C12 | C15 | N6 | 122.5° | 118.6° |
| C15 | N6 | C4 | 116.2° | 121.1° |
| N1 | C16 | C17 | 110.7° | 109.4° |
| N1 | C16 | H16 | 109.2° | 109.5° |
| N1 | C16 | H17 | 109.2° | 109.5° |
| C16 | C17 | N | 110.3° | 109.4° |
| C17 | C16 | H16 | 109.2° | 109.5° |
| C17 | C16 | H17 | 109.2° | 109.5° |
| C16 | C17 | H19 | 109.2° | 109.4° |
| C16 | C17 | H18 | 109.3° | 109.5° |
| N | C17 | H19 | 109.3° | 109.5° |
| N | C17 | H18 | 109.2° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.4° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H | C | H1 | 109.4° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H3 | 120.7° | 120.0° |
| C | C1 | N | H4 | 120.7° | 119.9° |
| C | C1 | N | C2 | 77.2° | 170.0° |
| C | C1 | N | C17 | 162.1° | 66.2° |
| C | C1 | H3 | H4 | 117.8° | 119.9° |
| C1 | C | H | H2 | 120.0° | 120.1° |
| C1 | C | H | H1 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | N | C2 | C17 | 122.1° | 123.8° |
| C1 | N | C2 | C3 | 178.4° | 64.5° |
| C1 | N | C17 | C16 | 177.3° | 64.6° |
| N | C1 | H3 | H4 | 117.7° | 120.1° |
| C1 | N | C2 | H5 | 58.2° | 55.4° |
| C1 | N | C2 | H6 | 61.4° | 175.5° |
| C1 | N | C17 | H19 | 57.2° | 175.6° |
| C1 | N | C17 | H18 | 62.6° | 55.4° |
| N | C1 | C | H | 180.0° | 180.0° |
| N | C1 | C | H2 | 60.0° | 59.9° |
| N | C1 | C | H1 | 60.0° | 60.0° |
| N | C2 | C3 | H5 | 120.2° | 120.0° |
| N | C2 | C3 | H6 | 120.2° | 120.0° |
| N | C2 | C3 | N1 | 56.6° | 58.4° |
| C2 | N | C17 | C16 | 60.7° | 59.3° |
| C2 | N | C1 | H3 | 43.5° | 70.0° |
| C2 | N | C1 | H4 | 162.1° | 50.1° |
| N | C2 | H5 | H6 | 119.4° | 120.1° |
| N | C2 | C3 | H8 | 63.6° | 178.4° |
| N | C2 | C3 | H7 | 176.8° | 61.6° |
| C2 | N | C17 | H19 | 179.1° | 60.6° |
| C2 | N | C17 | H18 | 59.4° | 179.3° |
| C2 | C3 | N1 | H8 | 120.2° | 120.0° |
| C2 | C3 | N1 | H7 | 120.2° | 119.9° |
| C2 | C3 | N1 | C4 | 110.0° | 176.8° |
| C2 | C3 | N1 | C16 | 53.8° | 59.3° |
| C3 | C2 | N | C17 | 59.6° | 59.3° |
| C3 | C2 | H5 | H6 | 119.5° | 120.0° |
| C2 | C3 | H8 | H7 | 119.3° | 120.1° |
| C3 | N1 | C4 | C16 | 161.9° | 123.8° |
| C3 | N1 | C4 | N2 | 160.6° | 180.0° |
| C3 | N1 | C4 | N6 | 19.9° | 0.3° |
| C3 | N1 | C16 | C17 | 54.9° | 59.3° |
| N1 | C3 | C2 | H5 | 176.8° | 178.4° |
| N1 | C3 | C2 | H6 | 63.6° | 61.6° |
| N1 | C3 | H8 | H7 | 119.3° | 120.0° |
| C3 | N1 | C16 | H16 | 65.3° | 60.7° |
| C3 | N1 | C16 | H17 | 175.2° | 179.3° |
| N1 | C4 | N2 | N6 | 179.4° | 179.7° |
| N1 | C4 | N2 | C5 | 179.5° | 179.7° |
| N1 | C4 | N6 | C15 | 179.5° | 179.8° |
| C4 | N1 | C16 | C17 | 108.9° | 176.8° |
| C4 | N1 | C3 | H8 | 129.7° | 56.8° |
| C4 | N1 | C3 | H7 | 10.2° | 63.2° |
| C4 | N1 | C16 | H16 | 130.9° | 63.2° |
| C4 | N1 | C16 | H17 | 11.3° | 56.8° |
| C4 | N2 | C5 | N3 | 179.6° | 180.0° |
| C4 | N2 | C5 | C12 | 0.6° | 0.0° |
| N2 | C4 | N6 | C15 | 1.1° | 0.1° |
| N2 | C4 | N1 | C16 | 1.3° | 56.2° |
| N2 | C5 | N3 | C12 | 179.0° | 179.9° |
| N2 | C5 | N3 | C6 | 29.7° | 5.9° |
| N2 | C5 | C12 | N4 | 179.9° | 179.9° |
| N2 | C5 | C12 | C15 | 0.2° | 0.0° |
| C5 | N2 | C4 | N6 | 1.1° | 0.0° |
| N2 | C5 | N3 | H9 | 150.3° | 174.2° |
| C5 | N3 | C6 | H9 | 180.0° | 179.9° |
| C5 | N3 | C6 | C7 | 19.0° | 34.8° |
| C5 | N3 | C6 | C11 | 161.6° | 145.5° |
| N3 | C5 | C12 | N4 | 0.9° | 0.0° |
| N3 | C5 | C12 | C15 | 179.2° | 179.9° |
| N3 | C6 | C7 | C11 | 179.4° | 179.7° |
| N3 | C6 | C7 | C8 | 179.9° | 179.7° |
| N3 | C6 | C11 | C10 | 179.8° | 179.8° |
| C6 | N3 | C5 | C12 | 151.3° | 174.2° |
| N3 | C6 | C7 | H10 | 0.1° | 0.3° |
| N3 | C6 | C11 | H13 | 0.2° | 0.3° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.0° |
| C6 | C7 | C8 | H11 | 179.7° | 179.9° |
| C7 | C6 | C11 | H13 | 179.6° | 180.0° |
| C7 | C6 | N3 | H9 | 161.0° | 145.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL | 179.6° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.0° |
| C8 | C9 | CL | C10 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C7 | H10 | 179.7° | 179.9° |
| C8 | C9 | C10 | H12 | 179.9° | 179.9° |
| CL | C9 | C10 | C11 | 179.7° | 180.0° |
| CL | C9 | C8 | H11 | 0.4° | 0.1° |
| CL | C9 | C10 | H12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | H13 | 179.9° | 180.0° |
| C10 | C11 | C6 | H13 | 180.0° | 180.0° |
| C11 | C6 | C7 | H10 | 179.5° | 180.0° |
| C6 | C11 | C10 | H12 | 179.9° | 180.0° |
| C11 | C6 | N3 | H9 | 18.4° | 34.6° |
| C5 | C12 | N4 | C15 | 179.8° | 179.9° |
| C5 | C12 | N4 | C13 | 179.1° | 179.9° |
| C5 | C12 | C15 | N5 | 179.9° | 179.9° |
| C5 | C12 | C15 | N6 | 0.2° | 0.0° |
| C12 | C5 | N3 | H9 | 28.7° | 5.7° |
| C12 | N4 | C13 | C14 | 0.8° | 0.2° |
| N4 | C12 | C15 | N5 | 0.0° | 0.1° |
| N4 | C12 | C15 | N6 | 179.9° | 180.0° |
| C12 | N4 | C13 | H14 | 179.3° | 180.0° |
| N4 | C13 | C14 | H14 | 180.0° | 179.9° |
| N4 | C13 | C14 | N5 | 0.1° | 0.1° |
| C13 | N4 | C12 | C15 | 0.7° | 0.2° |
| N4 | C13 | C14 | H15 | 179.9° | 179.9° |
| C13 | C14 | N5 | H15 | 180.0° | 180.0° |
| C13 | C14 | N5 | C15 | 0.6° | 0.1° |
| C14 | N5 | C15 | C12 | 0.6° | 0.1° |
| C14 | N5 | C15 | N6 | 179.4° | 180.0° |
| N5 | C14 | C13 | H14 | 179.9° | 180.0° |
| N5 | C15 | C12 | N6 | 179.9° | 179.9° |
| N5 | C15 | N6 | C4 | 179.5° | 180.0° |
| C15 | N5 | C14 | H15 | 179.4° | 180.0° |
| C12 | C15 | N6 | C4 | 0.6° | 0.1° |
| N6 | C4 | N1 | C16 | 178.2° | 124.1° |
| N1 | C16 | C17 | H16 | 120.2° | 120.0° |
| N1 | C16 | C17 | H17 | 120.2° | 120.0° |
| N1 | C16 | C17 | N | 58.9° | 58.4° |
| C16 | N1 | C3 | H8 | 66.4° | 179.3° |
| C16 | N1 | C3 | H7 | 174.0° | 60.7° |
| N1 | C16 | H16 | H17 | 119.4° | 120.0° |
| N1 | C16 | C17 | H19 | 179.0° | 61.5° |
| N1 | C16 | C17 | H18 | 61.2° | 178.4° |
| C16 | C17 | N | H19 | 120.1° | 119.9° |
| C16 | C17 | N | H18 | 120.1° | 120.0° |
| C17 | C16 | H16 | H17 | 119.5° | 120.1° |
| C16 | C17 | H19 | H18 | 119.6° | 120.0° |
| C17 | N | C1 | H3 | 77.2° | 53.8° |
| C17 | N | C1 | H4 | 41.4° | 173.9° |
| C17 | N | C2 | H5 | 179.8° | 179.3° |
| C17 | N | C2 | H6 | 60.6° | 60.7° |
| N | C17 | C16 | H16 | 61.3° | 61.6° |
| N | C17 | C16 | H17 | 179.1° | 178.3° |
| N | C17 | H19 | H18 | 119.6° | 120.1° |
| H3 | C1 | C | H | 59.3° | 60.0° |
| H3 | C1 | C | H2 | 60.7° | 180.0° |
| H3 | C1 | C | H1 | 179.3° | 60.0° |
| H4 | C1 | C | H | 59.3° | 60.0° |
| H4 | C1 | C | H2 | 179.3° | 60.0° |
| H4 | C1 | C | H1 | 60.7° | 180.0° |
| H5 | C2 | C3 | H8 | 56.5° | 61.6° |
| H5 | C2 | C3 | H7 | 63.0° | 58.4° |
| H6 | C2 | C3 | H8 | 176.2° | 58.4° |
| H6 | C2 | C3 | H7 | 56.6° | 178.5° |
| H10 | C7 | C8 | H11 | 0.3° | 0.1° |
| H13 | C11 | C10 | H12 | 0.1° | 0.1° |
| H16 | C16 | C17 | H19 | 58.8° | 178.5° |
| H16 | C16 | C17 | H18 | 178.6° | 58.4° |
| H17 | C16 | C17 | H19 | 60.8° | 58.4° |
| H17 | C16 | C17 | H18 | 59.0° | 61.6° |
| H15 | C14 | C13 | H14 | 0.1° | 0.0° |
| H | C | H2 | H1 | 120.0° | 120.0° |
